from gf import GfImFreq_cython, MeshImFreq, TailGf from gf_generic import GfGeneric import numpy from scipy.optimize import leastsq from tools import get_indices_in_dict from nothing import Nothing import impl_plot class GfImFreq ( GfGeneric, GfImFreq_cython ) : def __init__(self, **d): """ The constructor have two variants : you can either provide the mesh in Matsubara frequencies yourself, or give the parameters to build it. All parameters must be given with keyword arguments. GfImFreq(indices, beta, statistic, n_points, data, tail, name) * ``indices``: a list of indices names of the block * ``beta``: Inverse Temperature * ``statistic``: 'F' or 'B' * ``n_points``: Number of Matsubara frequencies * ``data``: A numpy array of dimensions (len(indices),len(indices),n_points) representing the value of the Green function on the mesh. * ``tail``: the tail * ``name``: a name of the GF GfImFreq(indices, mesh, data, tail, name) * ``indices``: a list of indices names of the block * ``mesh``: a MeshGf object, such that mesh.TypeGF== GF_Type.Imaginary_Frequency * ``data``: A numpy array of dimensions (len(indices),len(indices),:) representing the value of the Green function on the mesh. * ``tail``: the tail * ``name``: a name of the GF .. warning:: The Green function take a **view** of the array data, and a **reference** to the tail. """ mesh = d.pop('mesh',None) if mesh is None : if 'beta' not in d : raise ValueError, "beta not provided" beta = float(d.pop('beta')) n_max = d.pop('n_points',1025) stat = d.pop('statistic','F') mesh = MeshImFreq(beta,stat,n_max) self.dtype = numpy.complex_ indices_pack = get_indices_in_dict(d) indicesL, indicesR = indices_pack N1, N2 = len(indicesL),len(indicesR) data = d.pop('data') if 'data' in d else numpy.zeros((len(mesh),N1,N2), self.dtype ) tail = d.pop('tail') if 'tail' in d else TailGf(shape = (N1,N2)) symmetry = d.pop('symmetry', Nothing()) name = d.pop('name','g') assert len(d) ==0, "Unknown parameters in GFBloc constructions %s"%d.keys() GfGeneric.__init__(self, mesh, data, tail, symmetry, indices_pack, name, GfImFreq) GfImFreq_cython.__init__(self, mesh, data, tail) #-------------- PLOT --------------------------------------- def _plot_(self, opt_dict): """ Plot protocol. opt_dict can contain : * :param RIS: 'R', 'I', 'S', 'RI' [ default] * :param x_window: (xmin,xmax) or None [default] * :param name: a string [default ='']. If not '', it remplaces the name of the function just for this plot. """ return impl_plot.plot_base( self, opt_dict, r'$\omega_n$', lambda name : r'%s$(i\omega_n)$'%name, True, [x.imag for x in self.mesh] ) #-------------- OTHER OPERATIONS ----------------------------------------------------- def replace_by_tail(self,start) : d = self.data t = self.tail for n, om in enumerate(self.mesh) : if n >= start : d[n,:,:] = t(om) def fit_tail(self, fixed_coef, order_max, fit_start, fit_stop, replace_tail = True): """ Fit the tail of the Green's function Input: - fixed_coef: a 3-dim array of known coefficients for the fit starting from the order -1 - order_max: highest order in the fit - fit_start, fit_stop: fit the data between fit_start and fit_stop Output: On output all the data above fit_start is replaced by the fitted tail and the new moments are included in the Green's function """ # Turn known_coefs into a numpy array if ever it is not already the case known_coef = fixed_coef # Change the order_max # It is assumed that any known_coef will start at order -1 self.tail.zero() self.tail.mask.fill(order_max) # Fill up two arrays with the frequencies and values over the range of interest ninit, nstop = 0, -1 x = [] for om in self.mesh: if (om.imag < fit_start): ninit = ninit+1 if (om.imag <= fit_stop): nstop = nstop+1 if (om.imag <= fit_stop and om.imag >= fit_start): x += [om] omegas = numpy.array(x) values = self.data[ninit:nstop+1,:,:] # Loop over the indices of the Green's function for n1,indR in enumerate(self.indicesR): for n2,indL in enumerate(self.indicesL): # Construct the part of the fitting functions which is known f_known = numpy.zeros((len(omegas)),numpy.complex) for order in range(len(known_coef[n1][n2])): f_known += known_coef[n1][n2][order]*omegas**(1-order) # Compute how many free parameters we have and give an initial guess len_param = order_max-len(known_coef[n1][n2])+2 p0 = len_param*[1.0] # This is the function to be minimized, the diff between the original # data in values and the fitting function def fct(p): y_fct = 1.0*f_known for order in range(len_param): y_fct += p[order]*omegas**(1-len(known_coef[n1][n2])-order) y_fct -= values[:,n1,n2] return abs(y_fct) # Now call the minimizing function sol = leastsq(fct, p0, maxfev=1000*len_param) # Put the known and the new found moments in the tail for order in range(len(known_coef[n1][n2])): self.tail[order-1][n1,n2] = numpy.array([[ known_coef[n1][n2][order] ]]) for order, moment in enumerate(sol[0]): self.tail[len(known_coef[n1][n2])+order-1][n1,n2] = numpy.array([[ moment ]]) self.tail.mask.fill(order_max) # Replace then end of the Green's function by the tail if replace_tail: self.replace_by_tail(ninit);